GENERAL INFO

Title: 000256992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.24024990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5686 -1.6332 1.2322 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5653 -152.6800 -153.3149 23.6577 53.2504 -6.1940

JOB |

Energies

Energy Value Units
SCF Done: -1448.24023587 Eh
Zero-point correction 0.309160 Eh
Thermal correction to Energy 0.331904 Eh
Thermal correction to Enthalpy 0.332848 Eh
Thermal correction to Gibbs Free Energy 0.252732 Eh
Sum of electronic and zero-point Energies -1447.931076 Eh
Sum of electronic and thermal Energies -1447.908332 Eh
Sum of electronic and thermal Enthalpies -1447.907388 Eh
Sum of electronic and thermal Free Energies -1447.987504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7029 -0.7462 -1.7086 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6512 -150.3223 -152.2360 -56.8487 11.4616 8.0085

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